ACCESSION: MSBNK-Athens_Univ-AU234757
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2347

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.993 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 251.083
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0826
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0udi-0090000000-0d97369febab97b6cf36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  208.0777 C14H10NO- 1 208.0768 4.19
  209.0797 C14H11NO- 1 209.0846 -23.5
  251.0834 C15H11N2O2- 1 251.0826 3.06
  252.0853 C14[13]CH11N2O2- 1 252.0854 -0.29
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  208.0777 1168 114
  209.0797 352 34
  251.0834 10180 999
  252.0853 1220 119
//